MMsINC Database Search


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MMsINC code: MMs00594483

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1c2cc(ccc2nc1NC(=O)c1ccccc1OC)C

InChI:

InChI=1/C16H14N2O2S/c1-10-7-8-12-14(9-10)21-16(17-12)18-15(19)11-5-3-4-6-13(11)20-2/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7007 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -5.16602	SlogP: 3.86562	Reactive groups: 0

Topological Properties
Globularity: 0.00444709	Sterimol/B1: 2.37303	Sterimol/B2: 2.51255	Sterimol/B3: 4.71661
Sterimol/B4: 5.2001	Sterimol/L: 17.0697

Surface and Volume Properties
Accessible surface: 541.373	Positive charged surface: 325.041	Negative charged surface: 216.332	Volume: 276.5
Hydrophobic surface: 471.902	Hydrophilic surface: 69.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.